MMsINC Database Search


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MMsINC code: MMs02456856

Type: Neutral
Formula: C₁₂H₁₀N₃+

SMILES:

[n+]1(ccccc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C12H10N3/c1-4-8-15(9-5-1)12-13-10-6-2-3-7-11(10)14-12/h1-9H,(H,13,14)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5728 kcal/mol

Physical Properties
Molecular Weight: 196.233 g/mol	logS: -2.84166	SlogP: 1.8396	Reactive groups: 0

Topological Properties
Globularity: 1.91179e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09885	Sterimol/B3: 3.95554
Sterimol/B4: 3.95708	Sterimol/L: 13.5975

Surface and Volume Properties
Accessible surface: 403.265	Positive charged surface: 248.753	Negative charged surface: 154.512	Volume: 195
Hydrophobic surface: 321.915	Hydrophilic surface: 81.35

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02456857
NCID-ZINC05373907